N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide

C17H28N4O3S — CID 91769459

IUPACN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide
SMILESCC(Cn1cccn1)C(=O)NC1CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C17H28N4O3S/c1-14(13-21-8-2-7-18-21)17(22)19-15-3-9-20(10-4-15)16-5-11-25(23,24)12-6-16/h2,7-8,14-16H,3-6,9-13H2,1H3,(H,19,22)
InChIKeyZCRMPODFXFEJFS-UHFFFAOYSA-N
MW368.50 g/mol
LogP0.68
Rot. Bonds5

About N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide

N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide (PubChem CID 91769459) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide
PubChem CID91769459
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC NameN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide
SMILESCC(Cn1cccn1)C(=O)NC1CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C17H28N4O3S/c1-14(13-21-8-2-7-18-21)17(22)19-15-3-9-20(10-4-15)16-5-11-25(23,24)12-6-16/h2,7-8,14-16H,3-6,9-13H2,1H3,(H,19,22)
InChIKeyZCRMPODFXFEJFS-UHFFFAOYSA-N
XLogP0.68
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide?
The IUPAC name of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide (CID 91769459) is N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide.
What is the SMILES notation for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide?
The canonical SMILES for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide is CC(Cn1cccn1)C(=O)NC1CCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide?
The InChIKey is ZCRMPODFXFEJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-14(13-21-8-2-7-18-21)17(22)19-15-3-9-20(10-4-15)16-5-11-25(23,24)12-6-16/h2,7-8,14-16H,3-6,9-13H2,1H3,(H,19,22).
What are the key properties of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide?
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide has a molecular weight of 368.50 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide is sourced from PubChem (CID 91769459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).